2-(2,3,4,5-tetrafluoro-6-formylphenyl)acetic acid

C9H4F4O3 — CID 171365740

IUPAC2-(2,3,4,5-tetrafluoro-6-formylphenyl)acetic acid
SMILESO=Cc1c(F)c(F)c(F)c(F)c1CC(=O)O
InChIInChI=1S/C9H4F4O3/c10-6-3(1-5(15)16)4(2-14)7(11)9(13)8(6)12/h2H,1H2,(H,15,16)
InChIKeyZOYOKBIMZPCNIJ-UHFFFAOYSA-N
MW236.12 g/mol
LogP1.68
Rot. Bonds3

About 2-(2,3,4,5-tetrafluoro-6-formylphenyl)acetic acid

2-(2,3,4,5-tetrafluoro-6-formylphenyl)acetic acid (PubChem CID 171365740) has the molecular formula C9H4F4O3 and a molecular weight of 236.12 g/mol. Its IUPAC name is 2-(2,3,4,5-tetrafluoro-6-formylphenyl)acetic acid.

Molecular Properties

Compound Name2-(2,3,4,5-tetrafluoro-6-formylphenyl)acetic acid
PubChem CID171365740
Molecular FormulaC9H4F4O3
Molecular Weight236.12 g/mol
Exact Mass236.01
IUPAC Name2-(2,3,4,5-tetrafluoro-6-formylphenyl)acetic acid
SMILESO=Cc1c(F)c(F)c(F)c(F)c1CC(=O)O
InChIInChI=1S/C9H4F4O3/c10-6-3(1-5(15)16)4(2-14)7(11)9(13)8(6)12/h2H,1H2,(H,15,16)
InChIKeyZOYOKBIMZPCNIJ-UHFFFAOYSA-N
XLogP1.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetrafluoro-6-formylphenyl)acetic acid?
The IUPAC name of 2-(2,3,4,5-tetrafluoro-6-formylphenyl)acetic acid (CID 171365740) is 2-(2,3,4,5-tetrafluoro-6-formylphenyl)acetic acid.
What is the SMILES notation for 2-(2,3,4,5-tetrafluoro-6-formylphenyl)acetic acid?
The canonical SMILES for 2-(2,3,4,5-tetrafluoro-6-formylphenyl)acetic acid is O=Cc1c(F)c(F)c(F)c(F)c1CC(=O)O.
What is the InChIKey of 2-(2,3,4,5-tetrafluoro-6-formylphenyl)acetic acid?
The InChIKey is ZOYOKBIMZPCNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F4O3/c10-6-3(1-5(15)16)4(2-14)7(11)9(13)8(6)12/h2H,1H2,(H,15,16).
What are the key properties of 2-(2,3,4,5-tetrafluoro-6-formylphenyl)acetic acid?
2-(2,3,4,5-tetrafluoro-6-formylphenyl)acetic acid has a molecular weight of 236.12 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5-tetrafluoro-6-formylphenyl)acetic acid is sourced from PubChem (CID 171365740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).